#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/36/7003656.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7003656
loop_
_publ_author_name
'Roering, Andrew J.'
'Davidson, Jillian J.'
'MacMillan, Samantha N.'
'Tanski, Joseph M.'
'Waterman, Rory'
_publ_section_title
;
 Mechanistic variety in zirconium-catalyzed bond-forming reaction of
 arsines
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              4488
_journal_page_last               4498
_journal_paper_doi               10.1039/b718050k
_journal_year                    2008
_chemical_formula_sum            'C43 H52 As4'
_chemical_formula_weight         868.53
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.180(2)
_cell_angle_beta                 96.133(2)
_cell_angle_gamma                116.656(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2517(18)
_cell_length_b                   12.4234(19)
_cell_length_c                   14.266(2)
_cell_measurement_reflns_used    2059
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      2.22
_cell_volume                     1926.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23292
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    3.469
_exptl_absorpt_correction_T_max  0.7230
_exptl_absorpt_correction_T_min  0.5586
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.389
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         14569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0617P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                8531
_reflns_number_total             10292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718050k.txt
_cod_data_source_block           rw537as_0t
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1926.2(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003656
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As -0.05710(4) 0.92483(4) 0.36118(3) 0.01791(10) Uani 1 1 d . . .
As2 As 0.06088(4) 0.85162(4) 0.27071(3) 0.01701(10) Uani 1 1 d . . .
As3 As -0.00857(4) 0.93183(4) 0.12968(3) 0.01659(10) Uani 1 1 d . . .
As4 As -0.19646(4) 0.84109(4) 0.21113(3) 0.01666(10) Uani 1 1 d . . .
C11 C -0.1393(4) 0.7880(4) 0.4411(3) 0.0196(9) Uani 1 1 d . . .
C12 C -0.0736(4) 0.7366(4) 0.4955(3) 0.0213(9) Uani 1 1 d . . .
C13 C 0.0650(4) 0.7867(5) 0.5001(3) 0.0328(11) Uani 1 1 d . . .
H13A H 0.0975 0.7671 0.5599 0.049 Uiso 1 1 calc R . .
H13B H 0.1020 0.8745 0.4962 0.049 Uiso 1 1 calc R . .
H13C H 0.0849 0.7510 0.4473 0.049 Uiso 1 1 calc R . .
C14 C -0.1356(4) 0.6399(4) 0.5487(3) 0.0264(10) Uani 1 1 d . . .
H14A H -0.0907 0.6046 0.5836 0.032 Uiso 1 1 calc R . .
C15 C -0.2613(4) 0.5924(4) 0.5531(3) 0.0238(9) Uani 1 1 d . . .
C16 C -0.3277(5) 0.4852(5) 0.6101(4) 0.0412(13) Uani 1 1 d . . .
H16A H -0.4053 0.4830 0.6238 0.062 Uiso 1 1 calc R . .
H16B H -0.2761 0.4920 0.6694 0.062 Uiso 1 1 calc R . .
H16C H -0.3447 0.4110 0.5740 0.062 Uiso 1 1 calc R . .
C17 C -0.3232(4) 0.6494(4) 0.5055(3) 0.0227(9) Uani 1 1 d . . .
H17A H -0.4083 0.6210 0.5104 0.027 Uiso 1 1 calc R . .
C18 C -0.2650(4) 0.7473(4) 0.4505(3) 0.0202(9) Uani 1 1 d . . .
C19 C -0.3388(4) 0.8083(4) 0.4072(3) 0.0293(10) Uani 1 1 d . . .
H19A H -0.2852 0.8950 0.4058 0.044 Uiso 1 1 calc R . .
H19B H -0.4055 0.7953 0.4450 0.044 Uiso 1 1 calc R . .
H19C H -0.3737 0.7742 0.3427 0.044 Uiso 1 1 calc R . .
C21 C 0.2364(4) 0.9660(4) 0.3103(3) 0.0177(8) Uani 1 1 d . . .
C22 C 0.2865(4) 1.0926(4) 0.3186(3) 0.0198(9) Uani 1 1 d . . .
C23 C 0.2120(4) 1.1605(4) 0.2942(3) 0.0242(9) Uani 1 1 d . . .
H23A H 0.1638 1.1303 0.2322 0.036 Uiso 1 1 calc R . .
H23B H 0.2676 1.2467 0.2927 0.036 Uiso 1 1 calc R . .
H23C H 0.1564 1.1485 0.3420 0.036 Uiso 1 1 calc R . .
C24 C 0.4109(4) 1.1605(4) 0.3509(3) 0.0231(9) Uani 1 1 d . . .
H24A H 0.4436 1.2458 0.3570 0.028 Uiso 1 1 calc R . .
C25 C 0.4890(4) 1.1088(4) 0.3747(3) 0.0241(9) Uani 1 1 d . . .
C26 C 0.6239(4) 1.1840(5) 0.4076(3) 0.0355(12) Uani 1 1 d . . .
H26A H 0.6535 1.1378 0.4494 0.053 Uiso 1 1 calc R . .
H26B H 0.6359 1.2577 0.4419 0.053 Uiso 1 1 calc R . .
H26C H 0.6699 1.2055 0.3528 0.053 Uiso 1 1 calc R . .
C27 C 0.4388(4) 0.9841(4) 0.3640(3) 0.0243(9) Uani 1 1 d . . .
H27A H 0.4909 0.9469 0.3787 0.029 Uiso 1 1 calc R . .
C28 C 0.3145(4) 0.9109(4) 0.3324(3) 0.0219(9) Uani 1 1 d . . .
C29 C 0.2730(4) 0.7769(4) 0.3215(3) 0.0281(10) Uani 1 1 d . . .
H29A H 0.2122 0.7429 0.2655 0.042 Uiso 1 1 calc R . .
H29B H 0.2359 0.7385 0.3776 0.042 Uiso 1 1 calc R . .
H29C H 0.3440 0.7623 0.3144 0.042 Uiso 1 1 calc R . .
C31 C -0.0442(4) 0.7982(4) 0.0359(3) 0.0176(8) Uani 1 1 d . . .
C32 C 0.0460(4) 0.7602(4) 0.0243(3) 0.0190(8) Uani 1 1 d . . .
C33 C 0.1775(4) 0.8275(4) 0.0699(3) 0.0242(9) Uani 1 1 d . . .
H33A H 0.1912 0.9054 0.0978 0.036 Uiso 1 1 calc R . .
H33B H 0.2334 0.8409 0.0221 0.036 Uiso 1 1 calc R . .
H33C H 0.1931 0.7799 0.1193 0.036 Uiso 1 1 calc R . .
C34 C 0.0163(4) 0.6608(4) -0.0371(3) 0.0214(9) Uani 1 1 d . . .
H34A H 0.0758 0.6324 -0.0419 0.026 Uiso 1 1 calc R . .
C35 C -0.0970(4) 0.6023(4) -0.0912(3) 0.0209(9) Uani 1 1 d . . .
C36 C -0.1276(4) 0.4946(4) -0.1570(3) 0.0311(11) Uani 1 1 d . . .
H36A H -0.0801 0.4525 -0.1330 0.047 Uiso 1 1 calc R . .
H36B H -0.1070 0.5217 -0.2200 0.047 Uiso 1 1 calc R . .
H36C H -0.2157 0.4395 -0.1607 0.047 Uiso 1 1 calc R . .
C37 C -0.1795(4) 0.6505(4) -0.0870(3) 0.0207(9) Uani 1 1 d . . .
H37A H -0.2548 0.6161 -0.1278 0.025 Uiso 1 1 calc R . .
C38 C -0.1555(4) 0.7473(4) -0.0249(3) 0.0182(8) Uani 1 1 d . . .
C39 C -0.2506(4) 0.7935(4) -0.0254(3) 0.0236(9) Uani 1 1 d . . .
H39A H -0.2983 0.7763 -0.0880 0.035 Uiso 1 1 calc R . .
H39B H -0.2093 0.8807 -0.0104 0.035 Uiso 1 1 calc R . .
H39C H -0.3059 0.7533 0.0220 0.035 Uiso 1 1 calc R . .
C41 C -0.2796(4) 0.9454(4) 0.1855(3) 0.0179(8) Uani 1 1 d . . .
C42 C -0.2226(4) 1.0726(4) 0.1926(3) 0.0184(8) Uani 1 1 d . . .
C43 C -0.0867(4) 1.1490(4) 0.2236(3) 0.0225(9) Uani 1 1 d . . .
H43A H -0.0692 1.2339 0.2309 0.034 Uiso 1 1 calc R . .
H43B H -0.0391 1.1398 0.1760 0.034 Uiso 1 1 calc R . .
H43C H -0.0638 1.1229 0.2841 0.034 Uiso 1 1 calc R . .
C44 C -0.2934(4) 1.1338(4) 0.1711(3) 0.0213(9) Uani 1 1 d . . .
H44A H -0.2542 1.2195 0.1758 0.026 Uiso 1 1 calc R . .
C45 C -0.4195(4) 1.0728(4) 0.1428(3) 0.0239(9) Uani 1 1 d . . .
C46 C -0.4948(4) 1.1401(4) 0.1206(3) 0.0317(11) Uani 1 1 d . . .
H46A H -0.5687 1.1047 0.1530 0.048 Uiso 1 1 calc R . .
H46B H -0.5188 1.1340 0.0523 0.048 Uiso 1 1 calc R . .
H46C H -0.4457 1.2251 0.1421 0.048 Uiso 1 1 calc R . .
C47 C -0.4741(4) 0.9478(4) 0.1369(3) 0.0227(9) Uani 1 1 d . . .
H47A H -0.5602 0.9048 0.1182 0.027 Uiso 1 1 calc R . .
C48 C -0.4073(4) 0.8826(4) 0.1573(3) 0.0199(9) Uani 1 1 d . . .
C49 C -0.4798(4) 0.7462(4) 0.1480(3) 0.0271(10) Uani 1 1 d . . .
H49A H -0.4231 0.7103 0.1585 0.041 Uiso 1 1 calc R . .
H49B H -0.5248 0.7212 0.0844 0.041 Uiso 1 1 calc R . .
H49C H -0.5381 0.7191 0.1949 0.041 Uiso 1 1 calc R . .
C1S C 0.8776(5) 0.4962(5) 0.3121(4) 0.0449(14) Uani 1 1 d . . .
H1SA H 0.8678 0.5071 0.3782 0.067 Uiso 1 1 calc R . .
H1SB H 0.9518 0.5650 0.2957 0.067 Uiso 1 1 calc R . .
H1SC H 0.8853 0.4217 0.3032 0.067 Uiso 1 1 calc R . .
C2S C 0.7667(4) 0.4881(4) 0.2492(3) 0.0310(11) Uani 1 1 d . . .
C3S C 0.6619(5) 0.4762(4) 0.2854(4) 0.0392(13) Uani 1 1 d . . .
H3SA H 0.6599 0.4749 0.3518 0.047 Uiso 1 1 calc R . .
C4S C 0.5602(5) 0.4661(5) 0.2268(4) 0.0449(14) Uani 1 1 d . . .
H4SA H 0.4888 0.4573 0.2531 0.054 Uiso 1 1 calc R . .
C5S C 0.5614(5) 0.4688(4) 0.1310(4) 0.0393(12) Uani 1 1 d . . .
H5SA H 0.4910 0.4616 0.0910 0.047 Uiso 1 1 calc R . .
C6S C 0.6651(5) 0.4821(4) 0.0931(4) 0.0398(13) Uani 1 1 d . . .
H6SA H 0.6667 0.4846 0.0267 0.048 Uiso 1 1 calc R . .
C7S C 0.7665(5) 0.4917(4) 0.1513(4) 0.0376(12) Uani 1 1 d . . .
H7SA H 0.8377 0.5009 0.1244 0.045 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 As1 As2 101.82(12) . . ?
C11 As1 As4 98.81(12) . . ?
As2 As1 As4 77.81(2) . . ?
C21 As2 As1 104.79(11) . . ?
C21 As2 As3 107.06(11) . . ?
As1 As2 As3 86.82(2) . . ?
C31 As3 As4 100.36(12) . . ?
C31 As3 As2 98.72(11) . . ?
As4 As3 As2 77.81(2) . . ?
C41 As4 As3 105.38(12) . . ?
C41 As4 As1 106.42(11) . . ?
As3 As4 As1 86.66(2) . . ?
C12 C11 C18 118.6(4) . . ?
C12 C11 As1 121.9(3) . . ?
C18 C11 As1 119.2(3) . . ?
C14 C12 C11 119.6(4) . . ?
C14 C12 C13 118.4(4) . . ?
C11 C12 C13 122.0(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 C15 122.4(4) . . ?
C12 C14 H14A 118.8 . . ?
C15 C14 H14A 118.8 . . ?
C17 C15 C14 117.5(4) . . ?
C17 C15 C16 120.9(4) . . ?
C14 C15 C16 121.6(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 C18 122.3(4) . . ?
C15 C17 H17A 118.9 . . ?
C18 C17 H17A 118.9 . . ?
C17 C18 C11 119.1(4) . . ?
C17 C18 C19 117.9(4) . . ?
C11 C18 C19 122.9(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C28 119.2(4) . . ?
C22 C21 As2 126.0(3) . . ?
C28 C21 As2 114.9(3) . . ?
C24 C22 C21 119.2(4) . . ?
C24 C22 C23 117.4(4) . . ?
C21 C22 C23 123.4(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C22 122.8(4) . . ?
C25 C24 H24A 118.6 . . ?
C22 C24 H24A 118.6 . . ?
C27 C25 C24 117.2(4) . . ?
C27 C25 C26 120.8(4) . . ?
C24 C25 C26 121.9(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 C28 122.6(4) . . ?
C25 C27 H27A 118.7 . . ?
C28 C27 H27A 118.7 . . ?
C27 C28 C21 118.9(4) . . ?
C27 C28 C29 117.0(4) . . ?
C21 C28 C29 124.0(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C38 119.1(4) . . ?
C32 C31 As3 120.1(3) . . ?
C38 C31 As3 120.6(3) . . ?
C34 C32 C31 119.2(4) . . ?
C34 C32 C33 117.7(4) . . ?
C31 C32 C33 123.0(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C32 122.2(4) . . ?
C35 C34 H34A 118.9 . . ?
C32 C34 H34A 118.9 . . ?
C34 C35 C37 117.6(4) . . ?
C34 C35 C36 121.4(4) . . ?
C37 C35 C36 120.9(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C35 122.2(4) . . ?
C38 C37 H37A 118.9 . . ?
C35 C37 H37A 118.9 . . ?
C37 C38 C31 119.0(4) . . ?
C37 C38 C39 118.5(4) . . ?
C31 C38 C39 122.5(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 C48 119.0(4) . . ?
C42 C41 As4 126.2(3) . . ?
C48 C41 As4 114.8(3) . . ?
C44 C42 C41 119.6(4) . . ?
C44 C42 C43 116.9(4) . . ?
C41 C42 C43 123.4(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C42 121.9(4) . . ?
C45 C44 H44A 119.0 . . ?
C42 C44 H44A 119.0 . . ?
C47 C45 C44 117.6(4) . . ?
C47 C45 C46 121.0(4) . . ?
C44 C45 C46 121.3(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 C48 122.6(4) . . ?
C45 C47 H47A 118.7 . . ?
C48 C47 H47A 118.7 . . ?
C47 C48 C41 119.2(4) . . ?
C47 C48 C49 116.6(4) . . ?
C41 C48 C49 124.2(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S C2S C7S 117.5(5) . . ?
C3S C2S C1S 121.8(5) . . ?
C7S C2S C1S 120.7(5) . . ?
C4S C3S C2S 121.1(5) . . ?
C4S C3S H3SA 119.4 . . ?
C2S C3S H3SA 119.4 . . ?
C5S C4S C3S 120.5(5) . . ?
C5S C4S H4SA 119.7 . . ?
C3S C4S H4SA 119.7 . . ?
C4S C5S C6S 119.6(5) . . ?
C4S C5S H5SA 120.2 . . ?
C6S C5S H5SA 120.2 . . ?
C7S C6S C5S 120.0(5) . . ?
C7S C6S H6SA 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C6S C7S C2S 121.2(5) . . ?
C6S C7S H7SA 119.4 . . ?
C2S C7S H7SA 119.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 C11 1.981(4) . ?
As1 As2 2.4805(6) . ?
As1 As4 2.4881(6) . ?
As2 C21 1.989(4) . ?
As2 As3 2.4844(6) . ?
As3 C31 1.986(4) . ?
As3 As4 2.4842(6) . ?
As4 C41 1.990(4) . ?
C11 C12 1.410(5) . ?
C11 C18 1.411(6) . ?
C12 C14 1.381(6) . ?
C12 C13 1.516(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.389(6) . ?
C14 H14A 0.9500 . ?
C15 C17 1.384(6) . ?
C15 C16 1.507(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.396(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.508(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.408(6) . ?
C21 C28 1.416(5) . ?
C22 C24 1.393(6) . ?
C22 C23 1.514(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.389(6) . ?
C24 H24A 0.9500 . ?
C25 C27 1.387(6) . ?
C25 C26 1.506(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.399(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.509(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.407(5) . ?
C31 C38 1.408(5) . ?
C32 C34 1.394(5) . ?
C32 C33 1.511(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.383(6) . ?
C34 H34A 0.9500 . ?
C35 C37 1.392(6) . ?
C35 C36 1.510(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.392(6) . ?
C37 H37A 0.9500 . ?
C38 C39 1.512(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.410(6) . ?
C41 C48 1.410(5) . ?
C42 C44 1.401(5) . ?
C42 C43 1.514(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.392(6) . ?
C44 H44A 0.9500 . ?
C45 C47 1.386(6) . ?
C45 C46 1.510(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.399(5) . ?
C47 H47A 0.9500 . ?
C48 C49 1.516(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C1S C2S 1.509(7) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.382(6) . ?
C2S C7S 1.397(7) . ?
C3S C4S 1.381(7) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.368(7) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.377(7) . ?
C5S H5SA 0.9500 . ?
C6S C7S 1.376(7) . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 As1 As2 C21 -116.27(17) . . . . ?
As4 As1 As2 C21 147.14(12) . . . . ?
C11 As1 As2 As3 136.91(12) . . . . ?
As4 As1 As2 As3 40.320(18) . . . . ?
C21 As2 As3 C31 116.31(16) . . . . ?
As1 As2 As3 C31 -139.19(12) . . . . ?
C21 As2 As3 As4 -144.90(11) . . . . ?
As1 As2 As3 As4 -40.396(18) . . . . ?
C31 As3 As4 C41 -116.84(16) . . . . ?
As2 As3 As4 C41 146.37(12) . . . . ?
C31 As3 As4 As1 137.04(11) . . . . ?
As2 As3 As4 As1 40.254(18) . . . . ?
C11 As1 As4 C41 114.32(17) . . . . ?
As2 As1 As4 C41 -145.39(12) . . . . ?
C11 As1 As4 As3 -140.62(12) . . . . ?
As2 As1 As4 As3 -40.330(18) . . . . ?
As2 As1 C11 C12 50.3(3) . . . . ?
As4 As1 C11 C12 129.6(3) . . . . ?
As2 As1 C11 C18 -135.3(3) . . . . ?
As4 As1 C11 C18 -56.0(3) . . . . ?
C18 C11 C12 C14 6.7(6) . . . . ?
As1 C11 C12 C14 -178.9(3) . . . . ?
C18 C11 C12 C13 -171.3(4) . . . . ?
As1 C11 C12 C13 3.1(6) . . . . ?
C11 C12 C14 C15 -1.8(6) . . . . ?
C13 C12 C14 C15 176.3(4) . . . . ?
C12 C14 C15 C17 -3.2(6) . . . . ?
C12 C14 C15 C16 178.7(4) . . . . ?
C14 C15 C17 C18 3.3(6) . . . . ?
C16 C15 C17 C18 -178.6(4) . . . . ?
C15 C17 C18 C11 1.6(6) . . . . ?
C15 C17 C18 C19 -175.8(4) . . . . ?
C12 C11 C18 C17 -6.6(6) . . . . ?
As1 C11 C18 C17 178.9(3) . . . . ?
C12 C11 C18 C19 170.6(4) . . . . ?
As1 C11 C18 C19 -3.9(5) . . . . ?
As1 As2 C21 C22 -45.5(3) . . . . ?
As3 As2 C21 C22 45.7(3) . . . . ?
As1 As2 C21 C28 133.9(3) . . . . ?
As3 As2 C21 C28 -134.9(3) . . . . ?
C28 C21 C22 C24 -1.9(6) . . . . ?
As2 C21 C22 C24 177.5(3) . . . . ?
C28 C21 C22 C23 178.3(4) . . . . ?
As2 C21 C22 C23 -2.4(6) . . . . ?
C21 C22 C24 C25 0.7(6) . . . . ?
C23 C22 C24 C25 -179.4(4) . . . . ?
C22 C24 C25 C27 0.7(6) . . . . ?
C22 C24 C25 C26 178.7(4) . . . . ?
C24 C25 C27 C28 -1.1(6) . . . . ?
C26 C25 C27 C28 -179.1(4) . . . . ?
C25 C27 C28 C21 0.0(6) . . . . ?
C25 C27 C28 C29 178.4(4) . . . . ?
C22 C21 C28 C27 1.5(6) . . . . ?
As2 C21 C28 C27 -177.9(3) . . . . ?
C22 C21 C28 C29 -176.7(4) . . . . ?
As2 C21 C28 C29 3.9(5) . . . . ?
As4 As3 C31 C32 -132.1(3) . . . . ?
As2 As3 C31 C32 -53.1(3) . . . . ?
As4 As3 C31 C38 53.1(3) . . . . ?
As2 As3 C31 C38 132.2(3) . . . . ?
C38 C31 C32 C34 -9.7(6) . . . . ?
As3 C31 C32 C34 175.5(3) . . . . ?
C38 C31 C32 C33 165.8(4) . . . . ?
As3 C31 C32 C33 -9.0(5) . . . . ?
C31 C32 C34 C35 3.8(6) . . . . ?
C33 C32 C34 C35 -171.9(4) . . . . ?
C32 C34 C35 C37 3.8(6) . . . . ?
C32 C34 C35 C36 -179.8(4) . . . . ?
C34 C35 C37 C38 -5.7(6) . . . . ?
C36 C35 C37 C38 178.0(4) . . . . ?
C35 C37 C38 C31 -0.2(6) . . . . ?
C35 C37 C38 C39 -180.0(4) . . . . ?
C32 C31 C38 C37 7.9(6) . . . . ?
As3 C31 C38 C37 -177.3(3) . . . . ?
C32 C31 C38 C39 -172.3(4) . . . . ?
As3 C31 C38 C39 2.5(5) . . . . ?
As3 As4 C41 C42 -45.8(4) . . . . ?
As1 As4 C41 C42 45.2(4) . . . . ?
As3 As4 C41 C48 133.9(3) . . . . ?
As1 As4 C41 C48 -135.1(3) . . . . ?
C48 C41 C42 C44 -0.5(6) . . . . ?
As4 C41 C42 C44 179.2(3) . . . . ?
C48 C41 C42 C43 179.0(4) . . . . ?
As4 C41 C42 C43 -1.3(6) . . . . ?
C41 C42 C44 C45 0.2(6) . . . . ?
C43 C42 C44 C45 -179.3(4) . . . . ?
C42 C44 C45 C47 0.2(6) . . . . ?
C42 C44 C45 C46 179.4(4) . . . . ?
C44 C45 C47 C48 -0.5(6) . . . . ?
C46 C45 C47 C48 -179.7(4) . . . . ?
C45 C47 C48 C41 0.3(6) . . . . ?
C45 C47 C48 C49 179.8(4) . . . . ?
C42 C41 C48 C47 0.2(6) . . . . ?
As4 C41 C48 C47 -179.5(3) . . . . ?
C42 C41 C48 C49 -179.3(4) . . . . ?
As4 C41 C48 C49 1.0(5) . . . . ?
C7S C2S C3S C4S 1.1(7) . . . . ?
C1S C2S C3S C4S -178.5(5) . . . . ?
C2S C3S C4S C5S -0.6(8) . . . . ?
C3S C4S C5S C6S -0.2(8) . . . . ?
C4S C5S C6S C7S 0.5(8) . . . . ?
C5S C6S C7S C2S 0.1(7) . . . . ?
C3S C2S C7S C6S -0.9(7) . . . . ?
C1S C2S C7S C6S 178.8(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652648
